GENERAL INFO

Title: 000072853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -854.401274935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3290 -1.6238 0.5609 1.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4616 -129.9407 -124.6457 9.7723 -4.0995 3.4501

JOB |

Energies

Energy Value Units
SCF Done: -854.401275219 Eh
Zero-point correction 0.462805 Eh
Thermal correction to Energy 0.487041 Eh
Thermal correction to Enthalpy 0.487985 Eh
Thermal correction to Gibbs Free Energy 0.402783 Eh
Sum of electronic and zero-point Energies -853.938470 Eh
Sum of electronic and thermal Energies -853.914235 Eh
Sum of electronic and thermal Enthalpies -853.913290 Eh
Sum of electronic and thermal Free Energies -853.998492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3290 1.6161 0.5825 1.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3846 -129.8873 -124.7456 9.5324 4.1707 -3.5341

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